A theoretical investigation on the geometry and vibrational spectra of 10,10,2,6,5-pentamethyl-1-hydroxychroman: A model of α-tocopherol

In the present study, density functional theory calculations with the combined Becke's three-parameter exchange functional in combination with the Lee, Yang, and Parr correlation functional (B3LYP) exchange-correlation energy functions were performed by using the 6-311G** basis set to study the structure and vibrational spectra of 10,10,2,6,5-pentamethyl-1-hydroxychroman (a model of α-tocopherol). The fully optimized geometry of the molecule was found to be very consistent with the X-ray crystal structure. The predicted vibrational frequencies made it possible to give a reliable assignment of the IR spectrum of the molecule according to the potential energy distributions (PEDs).